(2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

C20H27N5O — CID 157444836

IUPAC(2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)[C@@H](C)C2)nn1
InChIInChI=1S/C20H27N5O/c1-14(2)17-6-8-18(9-7-17)21-20(26)25-12-11-24(13-16(25)4)19-10-5-15(3)22-23-19/h5-10,14,16H,11-13H2,1-4H3,(H,21,26)/t16-/m0/s1
InChIKeyKQJYKOLGSVVPGZ-INIZCTEOSA-N
MW353.47 g/mol
LogP3.65
Rot. Bonds3

About (2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

(2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 157444836) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
PubChem CID157444836
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)[C@@H](C)C2)nn1
InChIInChI=1S/C20H27N5O/c1-14(2)17-6-8-18(9-7-17)21-20(26)25-12-11-24(13-16(25)4)19-10-5-15(3)22-23-19/h5-10,14,16H,11-13H2,1-4H3,(H,21,26)/t16-/m0/s1
InChIKeyKQJYKOLGSVVPGZ-INIZCTEOSA-N
XLogP3.65
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,6R)-2,6-dimethyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 157444839
7-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)-2,7-diazaspiro[4.4]nonane-2-carboxamide
CID 159999194
N-(4-tert-butylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 20720897
(2R)-N-(4-butan-2-ylphenyl)-2-methyl-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 142110725
N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 20720906
4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 90205997
(3S)-1-(6-phenylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 30351004
4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 157444833
1-N,4-N-bis(4-chlorophenyl)-2-methylpiperazine-1,4-dicarboxamide
CID 4052686
N-[(3S,4R)-4-amino-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 157444837
N-[(3R,4S)-4-(methylamino)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 158954964
(2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 98433768

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of (2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 157444836) is (2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for (2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is Cc1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)[C@@H](C)C2)nn1.
What is the InChIKey of (2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The InChIKey is KQJYKOLGSVVPGZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N5O/c1-14(2)17-6-8-18(9-7-17)21-20(26)25-12-11-24(13-16(25)4)19-10-5-15(3)22-23-19/h5-10,14,16H,11-13H2,1-4H3,(H,21,26)/t16-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
(2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 157444836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).